GENERAL INFO

Title: 000067493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -609.959853556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 -2.2221 0.0123 2.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6675 -77.5125 -94.2632 -0.0381 -0.1950 -0.0769

JOB |

Energies

Energy Value Units
SCF Done: -609.959853916 Eh
Zero-point correction 0.192037 Eh
Thermal correction to Energy 0.203188 Eh
Thermal correction to Enthalpy 0.204133 Eh
Thermal correction to Gibbs Free Energy 0.154680 Eh
Sum of electronic and zero-point Energies -609.767817 Eh
Sum of electronic and thermal Energies -609.756666 Eh
Sum of electronic and thermal Enthalpies -609.755721 Eh
Sum of electronic and thermal Free Energies -609.805174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 2.2221 0.0067 2.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6684 -77.6279 -94.2625 -0.0366 0.2459 0.0392

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